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Multi-Level Protocol for Mechanistic Reaction Studies Using Semi-Local Fitted Potential Energy Surfaces.

• Authors : Piskor T; HQS Quantum Simulations GmbH, Rintheimer Straße 23, 76131 Karlsruhe, Germany.; Theoretical Physics, Saarland University, 66123 Saarbrücken, Germany.

Subjects: Thermodynamics*; Models, Chemical ; Machine Learning

• Source: International journal of molecular sciences [Int J Mol Sci] 2024 Aug 05; Vol. 25 (15). Date of Electronic Publication: 2024 Aug 05.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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A Globally Accurate Neural Network Potential Energy Surface and Quantum Dynamics Studies on Be + ( 2 S) + H 2 /D 2 → BeH + /BeD + + H/D Reactions.

• Authors : Yang Z; School of Physics and Electronic Technology, Liaoning Normal University, Dalian 116029, China.; Cao F

• Source: Molecules (Basel, Switzerland) [Molecules] 2024 Jul 22; Vol. 29 (14). Date of Electronic Publication: 2024 Jul 22.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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An Intruder-Free Fock Space Coupled-Cluster Study of the Potential Energy Curves of LiMg + within the (2,0) Sector.

• Authors : Skrzyński G; Institute of Chemistry, University of Silesia in Katowice, Szkolna 9, 40-006 Katowice, Poland.; Musial M

• Source: Molecules (Basel, Switzerland) [Molecules] 2024 May 17; Vol. 29 (10). Date of Electronic Publication: 2024 May 17.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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Efficient simulation of potential energy operators on quantum hardware: a study on sodium iodide (NaI).

• Authors : Laskar MR; IBM Research, Bangalore, India. .; G. S. Sanyal School of Telecommunications, Indian Institute of Technology Kharagpur, Kharagpur, India. .

• Source: Scientific reports [Sci Rep] 2024 May 11; Vol. 14 (1), pp. 10831. Date of Electronic Publication: 2024 May 11.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN:

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Theoretical Study of the Thermal Rate Coefficients of the H 3 + + C 2 H 4 Reaction: Dynamics Study on a Full-Dimensional Potential Energy Surface.

• Authors : Murakami T; Department of Chemistry, Saitama University, Shimo-Okubo 255, Sakura-ku, Saitama City 338-8570, Japan.; Department of Materials & Life Sciences, Faculty of Science & Technology, Sophia University, 7-1 Kioicho, Chiyoda-ku, Tokyo 102-8554, Japan.

• Source: Molecules (Basel, Switzerland) [Molecules] 2024 Jun 12; Vol. 29 (12). Date of Electronic Publication: 2024 Jun 12.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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Phosphorylations and Acetylations of Cytochrome c Control Mitochondrial Respiration, Mitochondrial Membrane Potential, Energy, ROS, and Apoptosis.

• Authors : Morse PT; Center for Molecular Medicine and Genetics, Wayne State University, Detroit, MI 48201, USA.; Arroum T

Subjects: Cytochromes c*/Cytochromes c*/Cytochromes c*/metabolism ; Mitochondria*/Mitochondria*/Mitochondria*/metabolism; Humans

• Source: Cells [Cells] 2024 Mar 12; Vol. 13 (6). Date of Electronic Publication: 2024 Mar 12.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101600052 Publication Model: Electronic Cited Medium: Internet ISSN: 2073-4409

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Publisher Correction: Modelling the wind potential energy for metallurgical sector in Albania.

• Authors : Dhoska K; Department of Production and Management, Faculty of Mechanical Engineering, Polytechnic University of Tirana, Square Mother Theresa No. 1, 1019, Tirana, Albania. .; Albanian Mechanical Engineering Association (AMEA), Mother Theresa Square No. 1, 38954, Tirana, Albania. .

• Source: Scientific reports [Sci Rep] 2024 Feb 27; Vol. 14 (1), pp. 4777. Date of Electronic Publication: 2024 Feb 27.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN:

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Gas adsorption meets deep learning: voxelizing the potential energy surface of metal-organic frameworks.

• Authors : Sarikas AP; Department of Chemistry, University of Crete, Voutes Campus, 70013, Heraklion, Crete, Greece.; Gkagkas K

• Source: Scientific reports [Sci Rep] 2024 Jan 26; Vol. 14 (1), pp. 2242. Date of Electronic Publication: 2024 Jan 26.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN:

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Implementation and Validation of an OpenMM Plugin for the Deep Potential Representation of Potential Energy.

• Authors : Ding Y; College of Life Sciences, Zhejiang University, Hangzhou 310027, China.; School of Life Sciences, Westlake University, Hangzhou 310024, China.

Subjects: Molecular Dynamics Simulation* ; Water*/Water*/Water*/chemistry; Thermodynamics

• Source: International journal of molecular sciences [Int J Mol Sci] 2024 Jan 24; Vol. 25 (3). Date of Electronic Publication: 2024 Jan 24.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Modelling the wind potential energy for metallurgical sector in Albania.

• Authors : Dhoska K; Department of Production and Management, Faculty of Mechanical Engineering, Polytechnic University of Tirana, Square Mother Theresa No. 1, 1019, Tirana, Albania. .; Albanian Mechanical Engineering Association (AMEA), Mother Theresa Square No. 1, 38954, Tirana, Albania. .

• Source: Scientific reports [Sci Rep] 2024 Jan 14; Vol. 14 (1), pp. 1302. Date of Electronic Publication: 2024 Jan 14.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN:

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